Molecule

ID:106925

General Information
Structure
Molecular Formula
C₁₅H₂₃NO₆
Molecular Mass
313.34622
Exact Mass
313.15253746
Charge
0
InChI
InChI=1S/C15H23NO6/c1-5-20-12(17)11(4)15(9-8-10-16,13(18)21-6-2)14(19)22-7-3/h11H,5-9H2,1-4H3
InChIKey
SIMLAXQBSRSEKJ-UHFFFAOYSA-N
Canonic Smiles
N#CCCC(C(C(=O)OCC)C)(C(=O)OCC)C(=O)OCC
Isomeric Smiles
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.948757
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5701469
LogD (pH = 7.4)
1.5701469
Log P
1.5701469
Molar Refractivity
77.304
Polarizability
30.621025
Polar Surface Area
102.69
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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